Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl Cl Cl Cl Cl O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 1244 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 220 Dim 944 ENuc 3016.8975665965 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 4.699e-05 Time for diagonalization 0.336 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.214 sec Total time needed 0.554 sec 17 17 17 17 17 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -3520.27573332 3016.89756660 -6537.17329992 -10857.53569721 4320.36239729 -7033.43499491 3513.15926159 2.00202566 110.000146555297 110.000146555297 220.000293110594 -198.312763105153 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2766.0415 -2766.0360 -2765.9033 -2765.8978 -2765.8556 -2765.8449 -522.8534 -522.8447 -393.6454 -393.6341 -392.7297 -392.7239 -285.0866 -285.0856 -282.7004 -282.6918 -282.6280 -282.6169 -280.6492 -280.6417 -280.4653 -280.4538 -261.3522 -261.3469 -261.2120 -261.2068 -261.1627 -261.1521 -200.1980 -200.1929 -200.0640 -200.0589 -200.0126 -200.0022 -199.9477 -199.9421 -199.9415 -199.9363 -199.8033 -199.7985 -199.7979 -199.7934 -199.7548 -199.7513 -199.7440 -199.7407 -32.0174 -32.0056 -30.4310 -30.2081 -29.1419 -28.8142 -28.5707 -27.9390 -26.3165 -26.3052 -26.1960 -26.1751 -24.5545 -24.3376 -23.3614 -21.4608 -21.3010 -20.2577 -20.2000 -19.8353 -19.6172 -18.6736 -18.4207 -18.0575 -17.5689 -16.8974 -16.7193 -16.5647 -16.2966 -16.0361 -15.7705 -15.7019 -15.4787 -15.4643 -15.2933 -14.7703 -14.7390 -14.4969 -14.3124 -14.2059 -13.9236 -13.7508 -13.2339 -12.7891 -12.6533 -12.6166 -12.5886 -12.5175 -12.4204 -12.2971 -11.8836 -11.8481 -11.6106 -11.5457 -11.5123 -11.5032 -11.1594 -11.1322 -10.4174 -10.3530 -10.1124 -10.0929 -9.1145 -8.2724 1.2689 1.2751 2.0948 2.1503 2.1936 2.2574 2.6009 2.6270 2.8032 3.0058 3.2833 3.7996 3.9786 4.0069 4.5213 4.5322 4.6007 4.9239 4.9473 5.2255 5.3726 5.4900 5.7816 5.8039 5.8220 5.8347 6.1145 6.5700 6.5872 6.7838 6.8188 7.1984 7.2096 7.2708 7.4324 7.4552 7.8250 7.9369 8.0836 8.3747 8.4461 8.4746 8.7575 8.8032 9.0367 9.1359 9.1422 9.2248 9.3315 9.4829 9.5739 9.6454 9.7031 9.7843 9.8272 9.9910 10.1128 10.5452 10.7132 10.7450 10.9948 11.1605 11.3115 11.3431 11.4125 11.4624 11.5979 11.6745 11.7171 11.8408 11.9609 12.0607 12.0813 12.0962 12.2147 12.2271 12.3025 12.3980 12.4220 12.5743 12.7551 12.8083 12.9979 13.0305 13.1370 13.2662 13.2741 13.3592 13.5762 13.7823 13.9609 14.0002 14.0570 14.1120 14.3524 14.4042 14.6585 14.8336 14.8914 15.0377 15.1076 15.1343 15.2126 15.3866 15.4914 15.6015 15.7075 15.7926 16.0577 16.1881 16.3107 16.3735 16.5590 16.6991 16.7795 16.9296 17.5531 17.5806 17.7002 17.9123 17.9563 18.0677 18.4653 18.6037 18.7632 18.8532 19.0039 19.1816 19.3045 19.3734 19.5544 19.8155 19.8417 20.0334 20.2040 20.3080 20.3231 20.6795 20.7417 21.1083 21.1455 21.4670 21.5212 21.8413 21.9152 21.9707 22.1014 22.1699 22.4855 22.4897 22.6474 22.7540 22.7721 23.3182 23.3347 23.6548 23.7232 23.8485 23.9376 24.2165 24.4452 24.7313 24.8914 24.9275 25.0824 25.6063 25.8027 25.9146 26.0788 26.1970 26.9254 26.9968 27.6208 27.6968 27.8298 28.0011 28.2643 28.5911 28.7447 28.9382 29.0110 29.1248 29.4198 29.9480 30.2172 30.2803 30.4290 30.5387 30.7192 30.7932 30.9558 31.1300 31.3330 31.4202 31.6052 31.6427 31.9882 32.0273 32.0589 32.3192 32.3744 32.6920 32.7986 33.1198 33.3691 33.7289 33.7593 33.9151 33.9700 34.2161 34.2971 34.5821 34.7327 34.9616 35.4633 35.6142 35.8281 36.1275 36.1620 36.1938 36.2806 36.4027 36.4928 37.0396 37.1550 37.1994 37.6611 37.7513 37.8489 37.8684 38.1938 38.3663 38.7239 38.7527 39.2451 39.4601 39.6123 39.8737 40.2182 40.3101 40.6568 40.7350 41.0541 41.1875 41.3687 41.5508 41.7258 41.9131 42.2290 42.4733 42.7623 42.8164 42.9280 42.9963 43.2623 43.5639 43.7643 44.0055 44.1295 44.5632 44.5799 44.7150 44.8734 45.2147 45.2962 45.5246 45.5954 46.1929 46.3818 46.4658 46.7523 47.1588 47.1952 47.6886 48.1624 48.2752 48.9417 48.9900 49.2459 49.3090 49.3178 49.5516 49.6553 49.7448 49.8571 49.9602 50.3889 50.5636 50.6668 50.7938 50.8068 51.1004 51.2514 51.3422 51.6654 51.6928 51.8548 51.9614 52.1465 52.1881 52.3468 52.4638 52.5021 52.7799 52.8915 53.1262 53.2090 53.3999 53.5448 53.7808 53.8318 54.0242 54.0829 54.3685 54.4076 54.5175 54.8721 55.0724 55.3183 55.5169 55.5996 55.6877 55.8828 55.9669 56.1880 56.2190 56.4907 56.5899 56.6176 56.9202 57.0651 57.4987 57.5136 57.6269 57.7257 57.8033 57.9643 58.1422 58.3189 58.3773 58.4909 58.5970 58.8189 59.1630 59.3293 59.3570 59.3747 59.6236 59.7334 59.7501 60.0879 60.2133 60.3479 60.3859 60.4242 60.5163 60.8782 61.0297 61.2421 61.4239 61.8695 61.9878 62.0779 62.1467 62.1603 62.2662 62.4922 62.5979 62.9076 62.9477 63.0707 63.1068 63.1682 63.2155 63.7037 63.7361 63.7917 63.8470 64.1169 64.2273 64.4618 64.5109 64.7233 64.7743 64.8801 64.8969 64.9911 65.6673 65.7964 65.9523 66.0580 66.1083 66.2345 66.9576 67.0329 67.5826 67.6474 67.8061 68.0903 68.4500 68.9325 68.9691 69.6272 69.7232 70.0438 70.1801 71.0198 71.2052 71.7270 72.3396 72.4418 72.5652 72.7960 72.8995 73.1853 73.6373 73.9927 74.0698 74.5196 74.6750 74.8228 75.5397 75.6166 75.8489 76.0523 76.3752 76.7892 77.3904 77.4903 77.6173 77.6550 78.2439 78.4237 78.6643 78.7907 78.8015 79.4713 79.4958 79.6561 79.8198 80.0413 80.3768 80.4104 80.7996 80.9067 81.2393 81.4636 81.6450 81.8255 82.2775 82.8160 82.9670 83.0068 83.1648 83.4246 83.5046 83.5906 84.0202 84.2832 84.4136 84.4549 84.8289 84.8855 84.9910 85.1917 85.3749 85.4817 85.8631 85.9027 86.3089 86.4826 86.8253 87.2156 87.3289 87.4611 87.6868 87.8447 88.1256 88.3458 88.4336 88.5068 88.9010 89.1449 89.5396 89.5912 90.0682 90.4075 90.5222 90.6999 90.9269 91.1956 91.2383 91.3195 91.6589 91.8652 92.0171 92.3734 92.5758 92.8397 93.3493 93.5254 93.6423 93.7422 93.9439 94.2700 94.2781 94.6076 94.7153 95.4641 95.5552 95.8499 96.1480 96.1847 96.4590 96.5854 96.9395 97.3270 97.3912 97.4775 97.8850 97.9428 98.0633 98.1168 98.3832 98.5628 98.8951 99.0651 99.0975 99.2950 99.6211 100.1114 100.3213 100.3524 100.5470 100.5586 101.0747 101.3570 101.4581 101.8032 102.2263 102.6787 102.7502 102.8236 102.9923 103.0759 103.5515 103.5960 104.0427 104.3105 104.3694 104.4701 104.6763 104.8837 105.1229 105.6346 105.6759 105.8067 106.3185 106.7636 107.0730 107.1072 107.5048 107.5710 107.6178 108.3311 108.3774 108.5214 108.8195 108.8679 108.9180 109.3841 109.7717 109.8588 110.1355 110.2548 110.2902 110.6206 110.6851 110.9452 111.6476 112.0018 112.0465 112.2157 112.4721 112.8243 112.9011 113.0679 113.0980 113.6921 113.7900 113.8220 114.4727 114.7179 114.8372 115.0440 115.4292 115.7526 115.8923 116.1724 116.2163 116.7027 116.7505 116.9187 117.1214 117.2025 117.6527 117.8971 117.9578 118.3069 118.5113 118.6175 119.4876 119.5741 119.6815 119.9046 120.0408 120.2257 120.7138 120.7554 121.0162 121.6968 121.9653 122.1174 122.6757 122.7225 123.3223 123.5413 124.4802 124.6951 125.3290 125.5428 125.5721 125.8823 126.3423 126.9828 127.1900 127.5617 128.1838 128.8773 129.0610 129.3987 129.9028 130.7215 130.7796 131.0416 131.1117 131.6146 131.7552 132.1772 132.4975 132.5457 133.0329 133.0899 133.5058 133.8081 133.9064 134.5237 134.6729 134.7871 135.3237 135.8030 136.3290 136.7769 136.8411 136.9538 137.5250 137.6264 138.4763 138.6846 140.0291 140.2198 140.5840 140.8421 141.0108 141.4840 141.8519 142.0208 142.5957 142.7107 142.9550 143.1579 143.1801 143.6142 144.7631 144.9145 145.3483 145.6267 146.0797 146.1293 146.5500 146.9060 147.4054 148.0492 148.4969 148.7446 148.9219 149.3119 149.9114 150.2262 150.2459 150.7329 151.0937 151.2445 151.4311 151.9819 152.1042 152.2924 152.7158 152.7630 153.4515 153.7592 154.3996 154.4844 155.0250 155.1464 155.2242 155.5127 156.1340 156.3012 156.7754 156.9591 157.1569 157.8311 158.4802 158.9441 159.4506 159.7178 160.4930 161.0606 161.6427 162.8801 163.3957 163.5424 163.8319 165.1165 165.1678 165.9102 166.2110 168.0229 168.1932 168.7306 169.6057 170.8540 171.0386 171.5584 171.6024 172.9389 173.1066 177.0428 177.0907 178.3032 178.3495 180.5423 180.7039 182.6118 182.6836 188.2085 188.2413 192.6588 192.6704 196.1932 196.2711 199.4045 199.4344 221.3914 221.4465 221.7934 221.8783 222.4096 222.4355 222.6062 222.6990 223.1561 223.2742 223.9862 224.0380 224.3945 224.4498 225.0756 225.2623 225.6846 225.7089 226.0936 226.1043 226.2089 226.2666 227.2062 227.4442 227.7036 227.7408 228.7426 228.8165 229.0376 229.2719 294.4838 294.5269 295.3026 295.3386 295.4966 295.5655 296.6493 296.7724 297.5467 297.8544 298.3773 298.7877 310.1256 310.3332 310.8607 311.1543 312.0115 312.1412 599.3951 599.8461 636.9891 637.0743 641.0935 641.9991 643.4175 644.6128 646.2996 646.3536 698.9155 699.2792 700.0196 700.1461 702.2897 704.2255 901.1831 901.5533 904.6583 909.8811 1195.9978 1196.3954 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl Cl Cl Cl Cl O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.066190 -0.030687 -0.041116 -0.041366 -0.065997 -0.030846 -0.371565 -0.371892 -0.097082 -0.096925 -0.219071 -0.218792 -0.086545 -0.088347 -0.098882 -0.099261 -0.049357 -0.053890 0.146717 0.148223 0.226333 0.225883 0.097137 0.086201 0.087151 0.074326 0.086169 0.098307 0.086733 0.075434 0.124442 0.126096 0.143378 0.143697 0.075745 0.075840 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl Cl Cl Cl Cl O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H 17.0662 17.0307 17.0411 17.0414 17.0660 17.0308 8.3716 8.3719 7.0971 7.0969 7.2191 7.2188 6.0865 6.0883 6.0989 6.0993 6.0494 6.0539 5.8533 5.8518 5.7737 5.7741 0.9029 0.9138 0.9128 0.9257 0.9138 0.9017 0.9133 0.9246 0.8756 0.8739 0.8566 0.8563 0.9243 0.9242 17.0000 17.0000 17.0000 17.0000 17.0000 17.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0662 -0.0307 -0.0411 -0.0414 -0.0660 -0.0308 -0.3716 -0.3719 -0.0971 -0.0969 -0.2191 -0.2188 -0.0865 -0.0883 -0.0989 -0.0993 -0.0494 -0.0539 0.1467 0.1482 0.2263 0.2259 0.0971 0.0862 0.0872 0.0743 0.0862 0.0983 0.0867 0.0754 0.1244 0.1261 0.1434 0.1437 0.0757 0.0758 1.2476 1.2798 1.2696 1.2701 1.2483 1.2798 2.1254 2.1250 2.8927 2.8910 3.0392 3.0395 3.9467 3.9448 3.9774 3.9730 4.1610 4.1668 4.3956 4.3940 4.2119 4.2112 1.0142 1.0121 1.0129 1.0181 1.0122 1.0145 1.0132 1.0173 1.0301 1.0280 1.0498 1.0498 1.0034 1.0034 1.2476 1.2798 1.2696 1.2701 1.2483 1.2798 2.1254 2.1250 2.8927 2.8910 3.0392 3.0395 3.9467 3.9448 3.9774 3.9730 4.1610 4.1668 4.3956 4.3940 4.2119 4.2112 1.0142 1.0121 1.0129 1.0181 1.0122 1.0145 1.0132 1.0173 1.0301 1.0280 1.0498 1.0498 1.0034 1.0034 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0625 1.1670 1.1842 1.1839 1.0624 1.1658 1.9880 1.9870 0.9337 0.9081 1.0823 0.9336 0.9083 1.0811 0.8704 1.1907 0.9634 0.8704 1.1915 0.9633 0.9585 0.9929 0.9887 0.9885 0.9937 0.9877 0.9729 0.9918 0.9723 0.9903 0.9368 0.9893 0.9373 0.9894 0.9848 0.9848 0 18 1 18 2 18 3 19 4 19 5 19 6 20 7 21 8 13 8 15 8 16 9 12 9 14 9 17 10 16 10 20 10 32 11 17 11 21 11 33 12 13 12 22 12 23 13 26 13 27 14 15 14 24 14 25 15 28 15 29 16 18 16 30 17 19 17 31 20 34 21 35 -0.025386170 -3520.301119493854 0.24911 -0.35922 -0.11011 0.19753 0.05026 0.24778 -0.48945 2.16155 1.67210 1.69395 4.30567